2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate

C12H17F3N2O2 — CID 60542120

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-3-8(4-2)11(18)19-6-5-9-7-16-17-10(9)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyPONHSJHCVGPPRZ-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.95
Rot. Bonds6

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate (PubChem CID 60542120) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate
PubChem CID60542120
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-3-8(4-2)11(18)19-6-5-9-7-16-17-10(9)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyPONHSJHCVGPPRZ-UHFFFAOYSA-N
XLogP2.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)acetate
CID 118344738
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2,2-dimethylpropanoate
CID 53530349
2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)acetic acid
CID 55267971
ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
CID 67779523
methyl 2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)acetate
CID 91459868
ethyl 2,2-difluoro-2-(4-methyl-1H-pyrazol-5-yl)acetate
CID 101780188
4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole
CID 137378253
4-(2-methoxyethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 162572387
methyl 4,4-difluoro-2-(5-methyl-1H-pyrazol-4-yl)butanoate
CID 169781925
2-[5-(difluoromethyl)-1H-pyrazol-4-yl]ethyl formate
CID 174321909
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl formate
CID 174481714
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
CID 174537215

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate (CID 60542120) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate is CCC(CC)C(=O)OCCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate?
The InChIKey is PONHSJHCVGPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-3-8(4-2)11(18)19-6-5-9-7-16-17-10(9)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate has a molecular weight of 278.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-ethylbutanoate is sourced from PubChem (CID 60542120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).